
 CHEMBL414361

176179  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL414361

>  <PubChem CID>
10011643

>  <Formula>
C58H88N14O15S

>  <Molecular Weight>
1253.485000

>  <IUPAC Name>
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-5.5

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
19

>  <Canonical SMILES>
CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(CCSC)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C58H88N14O15S/c1-33(2)28-43(56(85)72-26-11-16-45(72)53(82)66-40(57(86)87)15-9-24-63-58(61)62)69-54(83)46-17-10-25-71(46)55(84)39(22-27-88-3)65-51(80)42(31-47(75)76)68-49(78)38(14-7-8-23-59)64-50(79)41(30-34-12-5-4-6-13-34)67-52(81)44(32-73)70-48(77)37(60)29-35-18-20-36(74)21-19-35/h4-6,12-13,18-21,33,37-46,73-74H,7-11,14-17,22-32,59-60H2,1-3H3,(H,64,79)(H,65,80)(H,66,82)(H,67,81)(H,68,78)(H,69,83)(H,70,77)(H,75,76)(H,86,87)(H4,61,62,63)/t37-,38-,39-,40-,41-,42-,43-,44-,45+,46-/m0/s1

>  <InChI Key>
CJICLHCYDIQXQD-AEKROEBDSA-N

